4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid

C17H14N6O11S3 — CID 142193687

About 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid

4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid (PubChem CID 142193687) has the molecular formula C17H14N6O11S3 and a molecular weight of 574.53 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 142193687
• Molecular Formula: C17H14N6O11S3
• Molecular Weight: 574.53 g/mol
• Exact Mass: 573.99
• IUPAC Name: 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid
• SMILES: COc1ccc(/N=N/c2c(S(N=O)(N=O)N=O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C17H14N6O11S3/c1-34-9-2-3-12(13(6-9)37(31,32)33)19-20-16-14(35(21-25,22-26)23-27)5-8-4-10(36(28,29)30)7-11(18)15(8)17(16)24/h2-7,24H,18H2,1H3,(H,28,29,30)(H,31,32,33)/b20-19+
• InChIKey: BHQAULXFFGBBOM-FMQUCBEESA-N
• XLogP: 4.25
• TPSA: 277.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid (CID 142193687) is 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid is COc1ccc(/N=N/c2c(S(N=O)(N=O)N=O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is BHQAULXFFGBBOM-FMQUCBEESA-N. The full InChI is InChI=1S/C17H14N6O11S3/c1-34-9-2-3-12(13(6-9)37(31,32)33)19-20-16-14(35(21-25,22-26)23-27)5-8-4-10(36(28,29)30)7-11(18)15(8)17(16)24/h2-7,24H,18H2,1H3,(H,28,29,30)(H,31,32,33)/b20-19+.

What are the key properties of 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid?

4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 574.53 g/mol, XLogP of 4.25, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 142193687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).